REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1k5u_1_A DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENGYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.607 176.600 0.012 0.000 0.988 10 K CA 0.000 56.294 56.287 0.011 0.000 0.838 10 K CB 0.000 32.506 32.500 0.010 0.000 1.064 11 P HA 0.766 nan 4.420 nan 0.000 0.283 11 P C -0.620 176.682 177.300 0.003 0.000 1.271 11 P CA 0.020 63.119 63.100 -0.002 0.000 0.841 11 P CB 1.615 33.304 31.700 -0.018 0.000 1.122 12 K N 0.331 120.737 120.400 0.010 0.000 2.439 12 K HA 0.693 5.013 4.320 0.000 0.000 0.260 12 K C -1.028 175.594 176.600 0.037 0.000 1.032 12 K CA -0.807 55.497 56.287 0.028 0.000 0.882 12 K CB 0.684 33.219 32.500 0.059 0.000 1.420 12 K HN 0.504 nan 8.250 nan 0.000 0.455 13 L N 1.210 122.478 121.223 0.076 0.000 2.309 13 L HA 0.563 4.903 4.340 0.000 0.000 0.282 13 L C -0.328 176.707 176.870 0.275 0.000 1.036 13 L CA -1.012 53.911 54.840 0.139 0.000 0.806 13 L CB 1.431 43.541 42.059 0.086 0.000 1.220 13 L HN 0.552 nan 8.230 nan 0.000 0.429 14 L N 3.802 125.208 121.223 0.303 0.000 2.272 14 L HA 0.293 4.633 4.340 0.000 0.000 0.284 14 L C -0.738 176.474 176.870 0.571 0.000 1.045 14 L CA -0.457 54.601 54.840 0.363 0.000 0.842 14 L CB 0.435 42.539 42.059 0.075 0.000 1.224 14 L HN 0.466 nan 8.230 nan 0.000 0.430 15 Y N 3.908 124.462 120.300 0.423 0.000 2.404 15 Y HA 0.187 4.737 4.550 0.000 0.000 0.344 15 Y C 0.128 176.034 175.900 0.011 0.000 0.995 15 Y CA -0.459 57.745 58.100 0.173 0.000 1.201 15 Y CB 0.980 39.525 38.460 0.141 0.000 1.151 15 Y HN 0.587 nan 8.280 nan 0.000 0.517 16 C N 6.535 125.342 119.300 -0.822 0.000 2.349 16 C HA 0.199 4.659 4.460 0.000 0.000 0.348 16 C C 1.804 176.096 174.990 -1.164 0.000 1.223 16 C CA 0.410 58.773 59.018 -1.092 0.000 1.746 16 C CB -0.984 26.210 27.740 -0.909 0.000 2.360 16 C HN 1.101 nan 8.230 nan 0.000 0.533 17 S N 4.358 119.520 115.700 -0.897 0.000 2.399 17 S HA -0.164 4.306 4.470 0.000 0.000 0.231 17 S C 1.927 176.234 174.600 -0.489 0.000 1.022 17 S CA 2.185 60.025 58.200 -0.600 0.000 0.983 17 S CB -0.447 62.340 63.200 -0.688 0.000 0.803 17 S HN 0.946 nan 8.310 nan 0.000 0.480 18 N N 1.204 119.594 118.700 -0.516 0.000 2.007 18 N HA -0.074 4.666 4.740 0.000 0.000 0.197 18 N C 1.527 176.887 175.510 -0.249 0.000 1.050 18 N CA 2.248 55.086 53.050 -0.353 0.000 0.856 18 N CB -1.001 37.282 38.487 -0.340 0.000 1.050 18 N HN 0.444 nan 8.380 nan 0.000 0.423 19 G N -2.917 105.753 108.800 -0.216 0.000 3.192 19 G HA2 0.354 4.315 3.960 0.000 0.000 0.239 19 G HA3 0.354 4.315 3.960 0.000 0.000 0.239 19 G C 0.658 175.321 174.900 -0.395 0.000 1.084 19 G CA 0.333 45.367 45.100 -0.111 0.000 0.784 19 G HN 0.695 nan 8.290 nan 0.000 0.540 20 G N 0.106 108.579 108.800 -0.546 0.000 2.160 20 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 20 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 20 G C 0.048 174.421 174.900 -0.878 0.000 1.008 20 G CA 0.358 45.017 45.100 -0.734 0.000 0.724 20 G HN 0.718 nan 8.290 nan 0.000 0.514 21 H N -1.167 117.502 119.070 -0.669 0.000 2.482 21 H HA 0.656 5.212 4.556 0.000 0.000 0.344 21 H C 0.081 175.089 175.328 -0.533 0.000 1.151 21 H CA -0.468 55.288 56.048 -0.486 0.000 1.300 21 H CB 0.605 30.233 29.762 -0.223 0.000 1.494 21 H HN 0.129 nan 8.280 nan 0.000 0.542 22 F N 1.222 121.281 119.950 0.182 0.000 2.408 22 F HA 0.161 4.688 4.527 0.000 0.000 0.344 22 F C 0.128 176.024 175.800 0.160 0.000 1.112 22 F CA -0.934 57.177 58.000 0.184 0.000 1.096 22 F CB 0.542 39.642 39.000 0.167 0.000 1.129 22 F HN 0.283 nan 8.300 nan 0.000 0.486 23 L N 4.695 126.115 121.223 0.327 0.000 2.540 23 L HA 0.171 4.511 4.340 0.000 0.000 0.276 23 L C 0.038 176.987 176.870 0.132 0.000 1.212 23 L CA 0.550 55.498 54.840 0.180 0.000 0.893 23 L CB 0.019 42.098 42.059 0.033 0.000 1.138 23 L HN 0.712 nan 8.230 nan 0.000 0.491 24 R N 5.473 126.027 120.500 0.090 0.000 2.575 24 R HA 0.561 4.901 4.340 0.000 0.000 0.293 24 R C -1.479 174.843 176.300 0.037 0.000 0.983 24 R CA -0.654 55.498 56.100 0.087 0.000 0.887 24 R CB 1.044 31.417 30.300 0.121 0.000 1.184 24 R HN 0.726 nan 8.270 nan 0.000 0.445 25 I N 6.627 127.218 120.570 0.035 0.000 2.371 25 I HA 0.225 4.395 4.170 0.000 0.000 0.282 25 I C -0.041 176.049 176.117 -0.045 0.000 1.031 25 I CA -0.620 60.678 61.300 -0.003 0.000 1.180 25 I CB 1.223 39.215 38.000 -0.013 0.000 1.336 25 I HN 0.440 nan 8.210 nan 0.000 0.467 26 L N 7.737 128.892 121.223 -0.113 0.000 2.452 26 L HA 0.195 4.535 4.340 0.000 0.000 0.267 26 L C -0.988 175.743 176.870 -0.232 0.000 1.188 26 L CA -1.348 53.320 54.840 -0.286 0.000 0.821 26 L CB 0.270 42.216 42.059 -0.188 0.000 1.102 26 L HN 0.339 nan 8.230 nan 0.000 0.470 27 P HA -0.182 nan 4.420 nan 0.000 0.219 27 P C 0.530 177.791 177.300 -0.064 0.000 1.146 27 P CA 1.133 64.146 63.100 -0.145 0.000 0.808 27 P CB -0.111 31.519 31.700 -0.117 0.000 0.779 28 D N -1.571 118.789 120.400 -0.068 0.000 2.336 28 D HA 0.078 4.718 4.640 0.000 0.000 0.229 28 D C 1.456 177.762 176.300 0.009 0.000 1.061 28 D CA 0.493 54.480 54.000 -0.022 0.000 0.875 28 D CB -0.930 39.856 40.800 -0.023 0.000 0.904 28 D HN 0.256 nan 8.370 nan 0.000 0.525 29 G N 0.071 108.883 108.800 0.020 0.000 2.199 29 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 29 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 29 G C 0.550 175.508 174.900 0.098 0.000 0.982 29 G CA 0.598 45.747 45.100 0.082 0.000 0.632 29 G HN 0.812 nan 8.290 nan 0.000 0.529 30 T N -1.602 112.978 114.554 0.043 0.000 2.882 30 T HA 0.675 5.026 4.350 0.000 0.000 0.287 30 T C -0.085 174.632 174.700 0.027 0.000 1.014 30 T CA -0.122 62.005 62.100 0.044 0.000 1.049 30 T CB 2.626 71.502 68.868 0.014 0.000 1.001 30 T HN 0.915 nan 8.240 nan 0.000 0.525 31 V N 3.134 123.067 119.914 0.032 0.000 2.638 31 V HA 0.647 4.767 4.120 0.000 0.000 0.306 31 V C -0.893 175.201 176.094 0.000 0.000 1.052 31 V CA -0.694 61.613 62.300 0.012 0.000 0.885 31 V CB 1.638 33.466 31.823 0.009 0.000 0.999 31 V HN 1.258 nan 8.190 nan 0.000 0.424 32 D N 2.755 123.152 120.400 -0.004 0.000 2.838 32 D HA 0.564 5.204 4.640 0.000 0.000 0.334 32 D C -0.201 176.092 176.300 -0.011 0.000 1.315 32 D CA -0.311 53.674 54.000 -0.025 0.000 0.917 32 D CB 1.605 42.384 40.800 -0.035 0.000 1.435 32 D HN 0.698 nan 8.370 nan 0.000 0.517 33 G N -1.591 107.162 108.800 -0.078 0.000 2.400 33 G HA2 0.543 4.503 3.960 0.000 0.000 0.333 33 G HA3 0.543 4.503 3.960 0.000 0.000 0.333 33 G C -1.068 173.879 174.900 0.079 0.000 1.143 33 G CA -0.484 44.585 45.100 -0.052 0.000 0.914 33 G HN 0.489 nan 8.290 nan 0.000 0.480 34 T N -0.049 114.670 114.554 0.275 0.000 2.993 34 T HA 0.375 4.725 4.350 0.000 0.000 0.312 34 T C 0.841 175.755 174.700 0.357 0.000 1.115 34 T CA -0.641 61.650 62.100 0.319 0.000 1.027 34 T CB 1.489 70.496 68.868 0.232 0.000 1.116 34 T HN 0.449 nan 8.240 nan 0.000 0.464 35 R N 1.315 121.963 120.500 0.246 0.000 2.246 35 R HA 0.117 4.457 4.340 0.000 0.000 0.199 35 R C 0.072 176.559 176.300 0.311 0.000 0.984 35 R CA -0.031 56.176 56.100 0.179 0.000 1.015 35 R CB 0.176 30.474 30.300 -0.003 0.000 0.930 35 R HN 0.489 nan 8.270 nan 0.000 0.475 36 D N 1.303 121.850 120.400 0.244 0.000 2.348 36 D HA -0.011 4.629 4.640 0.000 0.000 0.259 36 D C 0.639 177.004 176.300 0.108 0.000 1.296 36 D CA 0.216 54.310 54.000 0.156 0.000 0.931 36 D CB 0.538 41.402 40.800 0.107 0.000 1.067 36 D HN -0.004 nan 8.370 nan 0.000 0.503 37 R N 1.597 122.125 120.500 0.047 0.000 2.200 37 R HA -0.110 4.230 4.340 0.000 0.000 0.234 37 R C 1.831 178.042 176.300 -0.148 0.000 1.127 37 R CA 1.363 57.364 56.100 -0.165 0.000 0.989 37 R CB -0.056 30.163 30.300 -0.136 0.000 0.869 37 R HN 0.452 nan 8.270 nan 0.000 0.459 38 S N 0.073 115.734 115.700 -0.064 0.000 2.593 38 S HA -0.040 4.430 4.470 0.000 0.000 0.217 38 S C 0.565 175.128 174.600 -0.062 0.000 0.966 38 S CA -0.335 57.827 58.200 -0.063 0.000 0.914 38 S CB 0.018 63.196 63.200 -0.036 0.000 0.776 38 S HN 0.121 nan 8.310 nan 0.000 0.523 39 D N 1.890 122.267 120.400 -0.039 0.000 2.533 39 D HA -0.024 4.616 4.640 0.000 0.000 0.236 39 D C 0.728 176.965 176.300 -0.105 0.000 1.137 39 D CA 0.242 54.227 54.000 -0.024 0.000 0.867 39 D CB 0.779 41.615 40.800 0.060 0.000 1.170 39 D HN 0.209 nan 8.370 nan 0.000 0.474 40 Q N 2.459 122.129 119.800 -0.217 0.000 2.297 40 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 40 Q C 1.082 176.819 176.000 -0.438 0.000 0.962 40 Q CA 1.020 56.604 55.803 -0.366 0.000 0.879 40 Q CB -0.010 28.446 28.738 -0.471 0.000 0.947 40 Q HN 0.643 nan 8.270 nan 0.000 0.462 41 H N 0.034 119.099 119.070 -0.008 0.000 2.533 41 H HA 0.108 4.664 4.556 0.000 0.000 0.271 41 H C 1.773 177.100 175.328 -0.002 0.000 1.000 41 H CA 0.307 56.352 56.048 -0.006 0.000 1.149 41 H CB 0.220 29.984 29.762 0.005 0.000 1.375 41 H HN 0.339 nan 8.280 nan 0.000 0.582 42 I N -1.815 118.782 120.570 0.044 0.000 3.968 42 I HA 0.139 4.309 4.170 0.000 0.000 0.328 42 I C -0.095 176.020 176.117 -0.003 0.000 1.290 42 I CA -0.139 61.188 61.300 0.045 0.000 1.163 42 I CB 0.144 38.182 38.000 0.063 0.000 1.024 42 I HN -0.155 nan 8.210 nan 0.000 0.413 43 Q N 3.264 123.043 119.800 -0.037 0.000 2.344 43 Q HA 0.562 4.902 4.340 0.000 0.000 0.253 43 Q C -1.028 174.949 176.000 -0.039 0.000 1.050 43 Q CA 0.040 55.816 55.803 -0.046 0.000 0.912 43 Q CB 1.470 30.171 28.738 -0.063 0.000 1.258 43 Q HN 0.463 nan 8.270 nan 0.000 0.443 44 L N 1.655 122.857 121.223 -0.035 0.000 2.334 44 L HA 0.597 4.937 4.340 0.000 0.000 0.276 44 L C 0.123 176.970 176.870 -0.039 0.000 1.014 44 L CA -0.841 53.968 54.840 -0.051 0.000 0.815 44 L CB 1.491 43.508 42.059 -0.070 0.000 1.268 44 L HN 0.542 nan 8.230 nan 0.000 0.428 45 Q N 3.254 123.028 119.800 -0.044 0.000 2.325 45 Q HA 0.631 4.971 4.340 0.000 0.000 0.262 45 Q C -1.134 174.872 176.000 0.009 0.000 0.968 45 Q CA -0.685 55.108 55.803 -0.016 0.000 0.877 45 Q CB 1.687 30.413 28.738 -0.020 0.000 1.253 45 Q HN 0.501 nan 8.270 nan 0.000 0.448 46 L N 2.329 123.573 121.223 0.035 0.000 2.289 46 L HA 0.683 5.024 4.340 0.000 0.000 0.285 46 L C 0.473 177.412 176.870 0.115 0.000 1.049 46 L CA -0.289 54.595 54.840 0.073 0.000 0.804 46 L CB 1.950 44.051 42.059 0.071 0.000 1.195 46 L HN 0.786 nan 8.230 nan 0.000 0.428 47 S N 1.835 117.644 115.700 0.182 0.000 2.647 47 S HA 0.871 5.342 4.470 0.000 0.000 0.300 47 S C -0.451 174.287 174.600 0.230 0.000 1.129 47 S CA -0.779 57.541 58.200 0.200 0.000 1.029 47 S CB 1.643 64.972 63.200 0.216 0.000 1.007 47 S HN 0.753 nan 8.310 nan 0.000 0.484 48 A N 2.478 125.394 122.820 0.159 0.000 2.362 48 A HA 0.454 4.774 4.320 0.000 0.000 0.276 48 A C 0.958 178.622 177.584 0.134 0.000 1.153 48 A CA -0.386 51.724 52.037 0.122 0.000 0.813 48 A CB 0.237 19.290 19.000 0.089 0.000 1.081 48 A HN 1.068 nan 8.150 nan 0.000 0.507 49 E N 2.532 122.790 120.200 0.097 0.000 2.021 49 E HA 0.014 4.364 4.350 0.000 0.000 0.191 49 E C 0.491 177.129 176.600 0.064 0.000 0.971 49 E CA 1.105 57.576 56.400 0.118 0.000 0.825 49 E CB 0.140 29.888 29.700 0.081 0.000 0.788 49 E HN 0.663 nan 8.360 nan 0.000 0.460 50 S N -0.054 115.661 115.700 0.026 0.000 2.768 50 S HA 0.384 4.854 4.470 0.000 0.000 0.300 50 S C -0.541 174.072 174.600 0.021 0.000 1.122 50 S CA -0.868 57.343 58.200 0.019 0.000 0.995 50 S CB 1.863 65.064 63.200 0.001 0.000 1.195 50 S HN 0.166 nan 8.310 nan 0.000 0.547 51 V N 1.507 121.432 119.914 0.019 0.000 2.614 51 V HA 0.461 4.581 4.120 0.000 0.000 0.291 51 V C 1.422 177.528 176.094 0.021 0.000 1.049 51 V CA 1.098 63.412 62.300 0.023 0.000 1.038 51 V CB 0.067 31.903 31.823 0.022 0.000 0.980 51 V HN 1.257 nan 8.190 nan 0.000 0.481 52 G N 3.742 112.561 108.800 0.032 0.000 2.212 52 G HA2 -0.230 3.730 3.960 0.000 0.000 0.266 52 G HA3 -0.230 3.730 3.960 0.000 0.000 0.266 52 G C 0.086 175.010 174.900 0.041 0.000 0.978 52 G CA 0.313 45.434 45.100 0.035 0.000 0.632 52 G HN 0.700 nan 8.290 nan 0.000 0.537 53 E N 0.059 120.274 120.200 0.024 0.000 2.175 53 E HA 0.568 4.918 4.350 0.000 0.000 0.278 53 E C 0.122 176.719 176.600 -0.005 0.000 0.969 53 E CA -0.274 56.122 56.400 -0.006 0.000 0.796 53 E CB 2.482 32.145 29.700 -0.061 0.000 1.104 53 E HN 0.831 nan 8.360 nan 0.000 0.395 54 V N 0.248 120.165 119.914 0.005 0.000 3.114 54 V HA 0.544 4.664 4.120 0.000 0.000 0.308 54 V C -1.513 174.557 176.094 -0.041 0.000 1.168 54 V CA -0.917 61.402 62.300 0.032 0.000 1.015 54 V CB 1.236 33.158 31.823 0.165 0.000 1.050 54 V HN 0.520 nan 8.190 nan 0.000 0.433 55 Y N 1.914 122.332 120.300 0.197 0.000 2.420 55 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 55 Y C 0.183 176.177 175.900 0.157 0.000 1.094 55 Y CA -1.066 57.179 58.100 0.242 0.000 1.126 55 Y CB 2.029 40.662 38.460 0.289 0.000 1.217 55 Y HN 0.590 nan 8.280 nan 0.000 0.462 56 I N 3.521 124.272 120.570 0.302 0.000 2.495 56 I HA 0.283 4.453 4.170 0.000 0.000 0.277 56 I C -0.601 175.516 176.117 0.000 0.000 1.045 56 I CA -0.612 60.714 61.300 0.043 0.000 1.135 56 I CB 1.081 38.973 38.000 -0.179 0.000 1.241 56 I HN 0.435 nan 8.210 nan 0.000 0.469 57 K N 3.665 124.011 120.400 -0.090 0.000 2.118 57 K HA 0.473 4.793 4.320 0.000 0.000 0.254 57 K C -0.162 176.315 176.600 -0.204 0.000 0.961 57 K CA -0.417 55.686 56.287 -0.306 0.000 0.876 57 K CB 1.843 33.999 32.500 -0.573 0.000 1.077 57 K HN 0.422 nan 8.250 nan 0.000 0.440 58 S N 1.419 116.994 115.700 -0.209 0.000 2.465 58 S HA 0.024 4.494 4.470 0.000 0.000 0.279 58 S C 1.182 175.719 174.600 -0.106 0.000 1.201 58 S CA -0.317 57.817 58.200 -0.109 0.000 1.053 58 S CB 0.646 63.812 63.200 -0.057 0.000 0.953 58 S HN 0.751 nan 8.310 nan 0.000 0.488 59 T N 2.143 116.652 114.554 -0.075 0.000 2.951 59 T HA -0.039 4.311 4.350 0.000 0.000 0.268 59 T C 1.410 176.080 174.700 -0.050 0.000 1.073 59 T CA 1.076 63.136 62.100 -0.067 0.000 1.134 59 T CB -0.255 68.579 68.868 -0.057 0.000 0.884 59 T HN 0.593 nan 8.240 nan 0.000 0.479 60 E N 1.820 121.999 120.200 -0.035 0.000 2.051 60 E HA -0.049 4.301 4.350 0.000 0.000 0.189 60 E C 2.332 178.944 176.600 0.021 0.000 0.979 60 E CA 1.876 58.266 56.400 -0.018 0.000 0.803 60 E CB -0.395 29.276 29.700 -0.047 0.000 0.761 60 E HN 0.772 nan 8.360 nan 0.000 0.451 61 T N -4.720 109.856 114.554 0.035 0.000 2.990 61 T HA 0.339 4.689 4.350 0.000 0.000 0.249 61 T C 1.569 176.259 174.700 -0.016 0.000 1.039 61 T CA 0.553 62.670 62.100 0.028 0.000 1.036 61 T CB 0.550 69.448 68.868 0.049 0.000 0.994 61 T HN 0.287 nan 8.240 nan 0.000 0.489 62 G N 1.311 110.069 108.800 -0.070 0.000 2.176 62 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 62 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 62 G C -0.072 174.705 174.900 -0.206 0.000 0.979 62 G CA 0.050 45.072 45.100 -0.130 0.000 0.641 62 G HN 0.689 nan 8.290 nan 0.000 0.530 63 Q N -0.488 119.236 119.800 -0.128 0.000 2.373 63 Q HA 0.515 4.855 4.340 0.000 0.000 0.255 63 Q C -0.515 175.359 176.000 -0.210 0.000 0.980 63 Q CA -0.090 55.669 55.803 -0.074 0.000 0.882 63 Q CB 0.594 29.336 28.738 0.007 0.000 1.249 63 Q HN 0.434 nan 8.270 nan 0.000 0.438 64 Y N 0.823 121.122 120.300 -0.003 0.000 2.323 64 Y HA 0.242 4.792 4.550 0.000 0.000 0.331 64 Y C -0.006 175.879 175.900 -0.025 0.000 1.092 64 Y CA -0.905 57.203 58.100 0.013 0.000 1.150 64 Y CB 0.749 39.235 38.460 0.044 0.000 1.200 64 Y HN 0.507 nan 8.280 nan 0.000 0.472 65 L N 3.287 124.585 121.223 0.126 0.000 2.456 65 L HA 0.529 4.869 4.340 0.000 0.000 0.272 65 L C -0.160 176.800 176.870 0.150 0.000 1.189 65 L CA 0.409 55.267 54.840 0.030 0.000 0.846 65 L CB -0.168 41.827 42.059 -0.106 0.000 1.111 65 L HN 0.760 nan 8.230 nan 0.000 0.475 66 A N 5.971 128.739 122.820 -0.085 0.000 2.593 66 A HA 0.749 5.069 4.320 0.000 0.000 0.290 66 A C -1.261 176.329 177.584 0.010 0.000 1.126 66 A CA -0.686 51.258 52.037 -0.155 0.000 0.695 66 A CB 1.399 19.900 19.000 -0.831 0.000 1.290 66 A HN 0.756 nan 8.150 nan 0.000 0.414 67 M N 2.191 121.919 119.600 0.213 0.000 2.204 67 M HA 0.407 4.887 4.480 0.000 0.000 0.293 67 M C -1.244 175.340 176.300 0.473 0.000 0.994 67 M CA -0.598 54.923 55.300 0.369 0.000 0.925 67 M CB 1.308 34.136 32.600 0.380 0.000 1.577 67 M HN 0.960 nan 8.290 nan 0.000 0.439 68 D N 2.326 123.013 120.400 0.479 0.000 2.414 68 D HA 0.149 4.789 4.640 0.000 0.000 0.251 68 D C 1.044 177.522 176.300 0.296 0.000 1.252 68 D CA 0.053 54.257 54.000 0.339 0.000 0.999 68 D CB 0.346 41.206 40.800 0.101 0.000 1.093 68 D HN 0.696 nan 8.370 nan 0.000 0.515 69 T N -3.685 111.030 114.554 0.269 0.000 3.051 69 T HA -0.121 4.229 4.350 0.000 0.000 0.269 69 T C 0.774 175.646 174.700 0.288 0.000 1.127 69 T CA 0.833 63.123 62.100 0.318 0.000 1.107 69 T CB -0.253 68.757 68.868 0.236 0.000 0.898 69 T HN 0.330 nan 8.240 nan 0.000 0.517 70 D N 1.016 121.498 120.400 0.136 0.000 2.350 70 D HA 0.214 4.854 4.640 0.000 0.000 0.213 70 D C 1.766 177.944 176.300 -0.202 0.000 1.031 70 D CA 0.882 54.895 54.000 0.021 0.000 0.861 70 D CB 0.083 40.883 40.800 0.000 0.000 0.926 70 D HN 0.622 nan 8.370 nan 0.000 0.520 71 G N 0.995 109.632 108.800 -0.272 0.000 2.175 71 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 71 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 71 G C 0.085 174.850 174.900 -0.225 0.000 0.982 71 G CA 0.098 44.830 45.100 -0.612 0.000 0.641 71 G HN 0.294 nan 8.290 nan 0.000 0.527 72 L N 1.520 122.707 121.223 -0.060 0.000 2.331 72 L HA 0.709 5.049 4.340 0.000 0.000 0.278 72 L C 0.741 177.710 176.870 0.165 0.000 1.106 72 L CA -0.657 54.199 54.840 0.026 0.000 0.824 72 L CB 0.757 42.831 42.059 0.024 0.000 1.142 72 L HN 0.181 nan 8.230 nan 0.000 0.443 73 L N 5.957 127.261 121.223 0.135 0.000 2.436 73 L HA 0.338 4.678 4.340 0.000 0.000 0.265 73 L C -0.733 176.288 176.870 0.251 0.000 1.168 73 L CA -0.160 54.780 54.840 0.167 0.000 0.815 73 L CB 0.475 42.572 42.059 0.063 0.000 1.109 73 L HN 0.729 nan 8.230 nan 0.000 0.462 74 Y N -0.591 119.761 120.300 0.086 0.000 2.656 74 Y HA 0.669 5.219 4.550 0.000 0.000 0.334 74 Y C -0.317 175.634 175.900 0.085 0.000 1.179 74 Y CA -1.538 56.602 58.100 0.068 0.000 1.050 74 Y CB 1.030 39.528 38.460 0.064 0.000 1.308 74 Y HN 0.476 nan 8.280 nan 0.000 0.456 75 G N 1.249 110.134 108.800 0.141 0.000 2.327 75 G HA2 0.424 4.384 3.960 0.000 0.000 0.302 75 G HA3 0.424 4.384 3.960 0.000 0.000 0.302 75 G C -0.988 174.001 174.900 0.149 0.000 1.113 75 G CA -0.460 44.675 45.100 0.059 0.000 0.921 75 G HN 0.687 nan 8.290 nan 0.000 0.425 76 S N 1.911 117.646 115.700 0.058 0.000 2.457 76 S HA 0.181 4.651 4.470 0.000 0.000 0.289 76 S C 1.264 175.999 174.600 0.225 0.000 1.163 76 S CA -0.557 57.757 58.200 0.188 0.000 1.078 76 S CB 1.355 64.617 63.200 0.104 0.000 0.987 76 S HN 0.649 nan 8.310 nan 0.000 0.482 77 Q N 2.103 122.021 119.800 0.197 0.000 2.291 77 Q HA 0.005 4.345 4.340 0.000 0.000 0.205 77 Q C 0.579 176.690 176.000 0.185 0.000 0.970 77 Q CA 0.882 56.784 55.803 0.164 0.000 0.876 77 Q CB 0.217 29.022 28.738 0.112 0.000 0.935 77 Q HN 0.664 nan 8.270 nan 0.000 0.455 78 T N 0.411 115.054 114.554 0.148 0.000 2.886 78 T HA 0.380 4.730 4.350 0.000 0.000 0.292 78 T C -2.819 171.803 174.700 -0.130 0.000 1.012 78 T CA -2.771 59.348 62.100 0.032 0.000 0.982 78 T CB 1.454 70.326 68.868 0.006 0.000 1.018 78 T HN -0.229 nan 8.240 nan 0.000 0.451 79 P HA 0.323 nan 4.420 nan 0.000 0.270 79 P C -0.854 176.281 177.300 -0.276 0.000 1.223 79 P CA -0.005 62.611 63.100 -0.807 0.000 0.785 79 P CB 0.397 31.304 31.700 -1.321 0.000 0.923 80 N N -2.594 116.048 118.700 -0.097 0.000 3.373 80 N HA 0.240 4.980 4.740 0.000 0.000 0.275 80 N C 0.878 176.409 175.510 0.034 0.000 1.489 80 N CA -0.185 52.858 53.050 -0.012 0.000 0.872 80 N CB -0.788 37.703 38.487 0.008 0.000 1.555 80 N HN 0.205 nan 8.380 nan 0.000 0.500 81 E N -0.150 120.052 120.200 0.003 0.000 2.110 81 E HA -0.168 4.182 4.350 0.000 0.000 0.193 81 E C 1.166 177.719 176.600 -0.077 0.000 0.988 81 E CA 1.890 58.266 56.400 -0.040 0.000 0.804 81 E CB -0.998 28.669 29.700 -0.054 0.000 0.745 81 E HN 0.685 nan 8.360 nan 0.000 0.458 82 E N -0.845 119.344 120.200 -0.018 0.000 2.338 82 E HA -0.058 4.292 4.350 0.000 0.000 0.197 82 E C 1.966 178.489 176.600 -0.128 0.000 1.007 82 E CA 0.766 57.161 56.400 -0.008 0.000 0.849 82 E CB -0.292 29.510 29.700 0.171 0.000 0.774 82 E HN 0.665 nan 8.360 nan 0.000 0.506 83 C N 0.640 119.901 119.300 -0.065 0.000 2.539 83 C HA 0.154 4.614 4.460 0.000 0.000 0.268 83 C C 1.206 176.120 174.990 -0.127 0.000 1.395 83 C CA -0.438 58.607 59.018 0.044 0.000 1.757 83 C CB -0.738 27.151 27.740 0.249 0.000 1.851 83 C HN 0.242 nan 8.230 nan 0.000 0.545 84 L N 1.014 122.005 121.223 -0.387 0.000 2.349 84 L HA 0.401 4.741 4.340 0.000 0.000 0.275 84 L C -0.745 175.733 176.870 -0.654 0.000 1.115 84 L CA 0.302 54.850 54.840 -0.486 0.000 0.820 84 L CB 0.552 42.383 42.059 -0.379 0.000 1.135 84 L HN 0.160 nan 8.230 nan 0.000 0.445 85 F N 2.975 122.870 119.950 -0.093 0.000 2.569 85 F HA 0.366 4.893 4.527 0.000 0.000 0.312 85 F C -0.632 175.196 175.800 0.047 0.000 1.109 85 F CA -0.809 57.209 58.000 0.030 0.000 0.919 85 F CB 1.624 40.693 39.000 0.115 0.000 1.211 85 F HN 0.064 nan 8.300 nan 0.000 0.446 86 L N 2.611 123.970 121.223 0.227 0.000 2.261 86 L HA 0.279 4.619 4.340 0.000 0.000 0.289 86 L C 0.225 177.180 176.870 0.142 0.000 1.059 86 L CA -0.363 54.555 54.840 0.130 0.000 0.816 86 L CB 0.588 42.682 42.059 0.058 0.000 1.191 86 L HN 0.579 nan 8.230 nan 0.000 0.431 87 E N 4.244 124.502 120.200 0.096 0.000 2.313 87 E HA 0.352 4.702 4.350 0.000 0.000 0.276 87 E C -0.672 175.863 176.600 -0.107 0.000 1.031 87 E CA -0.694 55.636 56.400 -0.117 0.000 0.857 87 E CB 0.616 30.314 29.700 -0.005 0.000 1.040 87 E HN 0.289 nan 8.360 nan 0.000 0.408 88 R N 4.308 124.700 120.500 -0.180 0.000 2.502 88 R HA 0.347 4.687 4.340 0.000 0.000 0.300 88 R C -0.850 175.432 176.300 -0.030 0.000 0.984 88 R CA -0.776 55.303 56.100 -0.034 0.000 0.882 88 R CB 1.052 31.397 30.300 0.075 0.000 1.180 88 R HN 0.606 nan 8.270 nan 0.000 0.444 89 L N 3.691 124.918 121.223 0.007 0.000 2.325 89 L HA 0.243 4.583 4.340 0.000 0.000 0.284 89 L C 0.773 177.681 176.870 0.064 0.000 1.089 89 L CA -0.291 54.566 54.840 0.028 0.000 0.836 89 L CB 0.393 42.468 42.059 0.026 0.000 1.184 89 L HN 0.233 nan 8.230 nan 0.000 0.444 90 E N 3.083 123.334 120.200 0.084 0.000 2.349 90 E HA 0.019 4.369 4.350 0.000 0.000 0.262 90 E C 0.913 177.565 176.600 0.086 0.000 1.088 90 E CA -0.338 56.128 56.400 0.110 0.000 0.899 90 E CB 1.048 30.817 29.700 0.115 0.000 1.044 90 E HN 0.516 nan 8.360 nan 0.000 0.420 91 E N 1.901 122.157 120.200 0.094 0.000 2.153 91 E HA -0.231 4.119 4.350 0.000 0.000 0.194 91 E C 0.746 177.378 176.600 0.055 0.000 0.988 91 E CA 1.363 57.805 56.400 0.070 0.000 0.811 91 E CB -0.374 29.374 29.700 0.080 0.000 0.746 91 E HN 0.464 nan 8.360 nan 0.000 0.466 92 N N 0.495 119.240 118.700 0.074 0.000 2.521 92 N HA 0.057 4.797 4.740 0.000 0.000 0.188 92 N C 1.335 176.857 175.510 0.019 0.000 1.146 92 N CA 1.061 54.157 53.050 0.078 0.000 0.893 92 N CB 0.320 38.889 38.487 0.137 0.000 0.975 92 N HN 0.383 nan 8.380 nan 0.000 0.451 93 G N -1.944 106.846 108.800 -0.017 0.000 2.213 93 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 93 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 93 G C -0.358 174.417 174.900 -0.208 0.000 0.992 93 G CA -0.021 44.992 45.100 -0.144 0.000 0.632 93 G HN 0.366 nan 8.290 nan 0.000 0.511 94 Y N 1.091 121.405 120.300 0.023 0.000 2.392 94 Y HA 0.590 5.140 4.550 0.000 0.000 0.323 94 Y C 1.082 177.006 175.900 0.039 0.000 1.291 94 Y CA -0.528 57.598 58.100 0.043 0.000 1.345 94 Y CB 0.738 39.206 38.460 0.014 0.000 1.320 94 Y HN 0.150 nan 8.280 nan 0.000 0.518 95 N N -0.587 118.269 118.700 0.261 0.000 2.459 95 N HA 0.581 5.321 4.740 0.000 0.000 0.288 95 N C -1.243 174.284 175.510 0.028 0.000 1.186 95 N CA -0.689 52.404 53.050 0.072 0.000 0.917 95 N CB 1.758 40.246 38.487 0.002 0.000 1.219 95 N HN 0.622 nan 8.380 nan 0.000 0.525 96 T N -1.454 112.976 114.554 -0.207 0.000 2.903 96 T HA 0.492 4.842 4.350 0.000 0.000 0.299 96 T C -1.458 173.008 174.700 -0.391 0.000 1.093 96 T CA -0.669 61.396 62.100 -0.058 0.000 1.002 96 T CB 0.959 69.965 68.868 0.231 0.000 1.127 96 T HN 0.337 nan 8.240 nan 0.000 0.488 97 Y N 0.986 121.468 120.300 0.303 0.000 2.327 97 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 97 Y C -0.150 175.960 175.900 0.349 0.000 0.999 97 Y CA -1.213 57.020 58.100 0.222 0.000 1.195 97 Y CB 1.258 39.680 38.460 -0.064 0.000 1.132 97 Y HN 0.588 nan 8.280 nan 0.000 0.455 98 I N 1.879 122.677 120.570 0.379 0.000 2.412 98 I HA 0.256 4.427 4.170 0.000 0.000 0.296 98 I C 0.407 176.699 176.117 0.292 0.000 0.987 98 I CA -0.941 60.481 61.300 0.203 0.000 1.180 98 I CB 1.855 39.798 38.000 -0.095 0.000 1.340 98 I HN 0.507 nan 8.210 nan 0.000 0.455 99 S N 5.191 121.057 115.700 0.275 0.000 2.555 99 S HA -0.035 4.435 4.470 0.000 0.000 0.293 99 S C 1.218 175.783 174.600 -0.058 0.000 1.248 99 S CA -0.049 58.184 58.200 0.054 0.000 1.096 99 S CB 0.250 63.609 63.200 0.265 0.000 0.881 99 S HN 0.756 nan 8.310 nan 0.000 0.498 100 K N 4.571 124.849 120.400 -0.202 0.000 2.057 100 K HA -0.109 4.211 4.320 0.000 0.000 0.207 100 K C 2.010 178.501 176.600 -0.182 0.000 1.049 100 K CA 1.446 57.635 56.287 -0.162 0.000 0.931 100 K CB -0.197 32.191 32.500 -0.187 0.000 0.714 100 K HN 0.701 nan 8.250 nan 0.000 0.440 101 K N -0.502 119.762 120.400 -0.228 0.000 2.362 101 K HA -0.134 4.186 4.320 0.000 0.000 0.200 101 K C 0.360 176.635 176.600 -0.541 0.000 1.046 101 K CA 1.113 57.198 56.287 -0.336 0.000 0.952 101 K CB 0.113 32.411 32.500 -0.337 0.000 0.753 101 K HN 0.389 nan 8.250 nan 0.000 0.466 102 H N -1.584 117.366 119.070 -0.201 0.000 2.750 102 H HA 0.225 4.781 4.556 0.000 0.000 0.252 102 H C 1.092 176.237 175.328 -0.305 0.000 1.176 102 H CA 0.346 56.179 56.048 -0.358 0.000 0.987 102 H CB 0.987 30.431 29.762 -0.530 0.000 1.810 102 H HN 0.198 nan 8.280 nan 0.000 0.630 103 A N 1.581 124.325 122.820 -0.125 0.000 1.884 103 A HA -0.312 4.008 4.320 0.000 0.000 0.219 103 A C 2.461 179.967 177.584 -0.131 0.000 1.197 103 A CA 2.725 54.694 52.037 -0.113 0.000 0.637 103 A CB -0.902 18.038 19.000 -0.100 0.000 0.827 103 A HN 0.552 nan 8.150 nan 0.000 0.450 104 E N -0.009 120.104 120.200 -0.146 0.000 2.233 104 E HA -0.278 4.072 4.350 0.000 0.000 0.199 104 E C 1.843 178.367 176.600 -0.125 0.000 1.004 104 E CA 2.022 58.346 56.400 -0.126 0.000 0.819 104 E CB -0.800 28.821 29.700 -0.131 0.000 0.738 104 E HN 0.814 nan 8.360 nan 0.000 0.478 105 K N -1.239 119.040 120.400 -0.201 0.000 2.393 105 K HA 0.163 4.483 4.320 0.000 0.000 0.193 105 K C 0.216 176.819 176.600 0.005 0.000 1.026 105 K CA 0.349 56.526 56.287 -0.185 0.000 1.064 105 K CB 0.274 32.451 32.500 -0.538 0.000 0.833 105 K HN 0.461 nan 8.250 nan 0.000 0.521 106 N N 0.170 118.843 118.700 -0.046 0.000 2.758 106 N HA -0.143 4.597 4.740 0.000 0.000 0.248 106 N C -1.400 174.116 175.510 0.011 0.000 1.076 106 N CA -0.174 52.825 53.050 -0.086 0.000 0.696 106 N CB -0.510 37.990 38.487 0.021 0.000 0.979 106 N HN 0.208 nan 8.380 nan 0.000 0.550 107 W N 1.158 122.358 121.300 -0.167 0.000 2.437 107 W HA 0.384 5.044 4.660 0.000 0.000 0.312 107 W C 0.295 176.780 176.519 -0.057 0.000 1.242 107 W CA -0.168 57.148 57.345 -0.048 0.000 1.340 107 W CB -0.528 28.935 29.460 0.005 0.000 1.327 107 W HN 0.020 nan 8.180 nan 0.000 0.476 108 F N 1.368 121.500 119.950 0.304 0.000 2.457 108 F HA 0.490 5.017 4.527 0.000 0.000 0.330 108 F C 0.422 176.344 175.800 0.203 0.000 1.069 108 F CA -1.254 56.904 58.000 0.264 0.000 1.009 108 F CB 0.433 39.556 39.000 0.206 0.000 1.276 108 F HN -0.307 nan 8.300 nan 0.000 0.492 109 V N 1.131 121.305 119.914 0.434 0.000 2.461 109 V HA 0.697 4.817 4.120 0.000 0.000 0.275 109 V C 0.296 176.583 176.094 0.320 0.000 1.047 109 V CA -0.141 62.277 62.300 0.197 0.000 0.955 109 V CB 0.554 32.304 31.823 -0.121 0.000 0.988 109 V HN 0.880 nan 8.190 nan 0.000 0.471 110 G N 4.346 113.290 108.800 0.240 0.000 2.698 110 G HA2 0.711 4.671 3.960 0.000 0.000 0.293 110 G HA3 0.711 4.671 3.960 0.000 0.000 0.293 110 G C -1.811 173.148 174.900 0.099 0.000 1.437 110 G CA -0.682 44.543 45.100 0.209 0.000 0.852 110 G HN 0.567 nan 8.290 nan 0.000 0.499 111 L N 0.737 121.947 121.223 -0.021 0.000 2.408 111 L HA 0.505 4.845 4.340 0.000 0.000 0.268 111 L C 0.199 176.966 176.870 -0.171 0.000 0.986 111 L CA -1.022 53.758 54.840 -0.101 0.000 0.820 111 L CB 2.586 44.570 42.059 -0.125 0.000 1.303 111 L HN 0.400 nan 8.230 nan 0.000 0.411 112 K N 1.182 121.483 120.400 -0.164 0.000 2.120 112 K HA 0.207 4.527 4.320 0.000 0.000 0.245 112 K C 0.657 177.164 176.600 -0.156 0.000 1.024 112 K CA -0.489 55.707 56.287 -0.151 0.000 0.906 112 K CB 1.030 33.458 32.500 -0.120 0.000 1.051 112 K HN 0.478 nan 8.250 nan 0.000 0.491 113 K N 0.925 121.263 120.400 -0.103 0.000 2.280 113 K HA -0.164 4.156 4.320 0.000 0.000 0.202 113 K C 1.146 177.765 176.600 0.031 0.000 1.047 113 K CA 1.622 57.886 56.287 -0.038 0.000 0.942 113 K CB -0.212 32.260 32.500 -0.047 0.000 0.739 113 K HN 0.505 nan 8.250 nan 0.000 0.457 114 N N -0.220 118.442 118.700 -0.062 0.000 2.383 114 N HA 0.027 4.767 4.740 0.000 0.000 0.192 114 N C 0.962 176.330 175.510 -0.237 0.000 1.141 114 N CA 0.727 53.740 53.050 -0.062 0.000 0.851 114 N CB 0.536 38.987 38.487 -0.059 0.000 0.976 114 N HN 0.219 nan 8.380 nan 0.000 0.465 115 G N -0.553 107.889 108.800 -0.598 0.000 2.179 115 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 115 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 115 G C 0.131 174.777 174.900 -0.424 0.000 0.977 115 G CA 0.487 44.959 45.100 -1.048 0.000 0.641 115 G HN 0.804 nan 8.290 nan 0.000 0.533 116 S N -0.782 114.767 115.700 -0.252 0.000 2.617 116 S HA 0.523 4.993 4.470 0.000 0.000 0.269 116 S C 0.889 175.419 174.600 -0.118 0.000 1.292 116 S CA -0.138 57.974 58.200 -0.146 0.000 1.010 116 S CB 1.773 64.913 63.200 -0.100 0.000 0.944 116 S HN 1.489 nan 8.310 nan 0.000 0.536 117 C N 2.384 121.639 119.300 -0.075 0.000 2.648 117 C HA 0.336 4.796 4.460 0.000 0.000 0.419 117 C C 0.545 175.499 174.990 -0.060 0.000 1.352 117 C CA -0.318 58.669 59.018 -0.051 0.000 1.816 117 C CB -1.176 26.549 27.740 -0.024 0.000 2.598 117 C HN 0.970 nan 8.230 nan 0.000 0.598 118 K N 6.106 126.472 120.400 -0.057 0.000 2.268 118 K HA 0.304 4.624 4.320 0.000 0.000 0.276 118 K C 0.362 176.914 176.600 -0.080 0.000 1.080 118 K CA -0.236 56.009 56.287 -0.071 0.000 0.910 118 K CB 0.291 32.745 32.500 -0.076 0.000 1.163 118 K HN 0.805 nan 8.250 nan 0.000 0.465 119 R N 2.154 122.584 120.500 -0.116 0.000 2.619 119 R HA -0.090 4.250 4.340 0.000 0.000 0.268 119 R C 1.471 177.588 176.300 -0.304 0.000 0.990 119 R CA 0.476 56.455 56.100 -0.202 0.000 1.092 119 R CB 0.181 30.352 30.300 -0.214 0.000 0.935 119 R HN 0.944 nan 8.270 nan 0.000 0.415 120 G N 4.083 112.570 108.800 -0.522 0.000 2.556 120 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 120 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 120 G C -0.918 173.432 174.900 -0.918 0.000 1.156 120 G CA 0.575 45.202 45.100 -0.789 0.000 0.766 120 G HN 0.518 nan 8.290 nan 0.000 0.583 121 P HA -0.075 nan 4.420 nan 0.000 0.217 121 P C 1.620 178.879 177.300 -0.068 0.000 1.150 121 P CA 0.921 63.819 63.100 -0.337 0.000 0.832 121 P CB -0.020 31.569 31.700 -0.185 0.000 0.787 122 R N -0.185 120.253 120.500 -0.105 0.000 2.276 122 R HA 0.055 4.395 4.340 0.000 0.000 0.203 122 R C 1.181 177.510 176.300 0.048 0.000 1.017 122 R CA 0.620 56.717 56.100 -0.005 0.000 1.010 122 R CB -1.578 28.697 30.300 -0.042 0.000 0.900 122 R HN 0.341 nan 8.270 nan 0.000 0.469 123 T N 0.444 115.027 114.554 0.049 0.000 2.899 123 T HA 0.236 4.586 4.350 0.000 0.000 0.295 123 T C 0.178 175.053 174.700 0.291 0.000 1.033 123 T CA -0.486 61.684 62.100 0.118 0.000 1.084 123 T CB 1.003 70.024 68.868 0.256 0.000 0.979 123 T HN 0.491 nan 8.240 nan 0.000 0.532 124 H N 0.428 119.597 119.070 0.165 0.000 3.123 124 H HA 0.217 4.773 4.556 0.000 0.000 0.346 124 H C -1.654 173.704 175.328 0.051 0.000 1.138 124 H CA -1.012 55.163 56.048 0.212 0.000 1.273 124 H CB 0.329 30.185 29.762 0.157 0.000 1.926 124 H HN 0.707 nan 8.280 nan 0.000 0.524 125 Y N 2.231 122.663 120.300 0.219 0.000 2.757 125 Y HA 0.216 4.766 4.550 0.000 0.000 0.344 125 Y C 1.649 177.612 175.900 0.106 0.000 1.263 125 Y CA 3.140 61.254 58.100 0.023 0.000 1.493 125 Y CB 0.238 38.814 38.460 0.194 0.000 1.342 125 Y HN 1.118 nan 8.280 nan 0.000 0.627 126 G N 2.600 111.224 108.800 -0.293 0.000 2.199 126 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 126 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 126 G C 0.093 174.894 174.900 -0.165 0.000 0.982 126 G CA 0.194 45.233 45.100 -0.102 0.000 0.632 126 G HN 0.633 nan 8.290 nan 0.000 0.529 127 Q N -0.259 119.346 119.800 -0.323 0.000 2.260 127 Q HA 0.539 4.879 4.340 0.000 0.000 0.242 127 Q C 1.156 176.914 176.000 -0.403 0.000 0.932 127 Q CA -0.396 55.160 55.803 -0.411 0.000 0.891 127 Q CB 0.990 29.358 28.738 -0.617 0.000 1.222 127 Q HN 0.331 nan 8.270 nan 0.000 0.453 128 K N 0.717 120.904 120.400 -0.354 0.000 2.137 128 K HA -0.002 4.318 4.320 0.000 0.000 0.202 128 K C 1.803 178.136 176.600 -0.446 0.000 1.052 128 K CA 0.850 56.902 56.287 -0.392 0.000 0.961 128 K CB 0.045 32.351 32.500 -0.324 0.000 0.741 128 K HN 0.645 nan 8.250 nan 0.000 0.452 129 A N 2.118 124.712 122.820 -0.377 0.000 2.084 129 A HA -0.165 4.155 4.320 0.000 0.000 0.221 129 A C 2.066 179.439 177.584 -0.353 0.000 1.161 129 A CA 1.472 53.298 52.037 -0.351 0.000 0.653 129 A CB -0.851 17.998 19.000 -0.253 0.000 0.802 129 A HN 0.517 nan 8.150 nan 0.000 0.457 130 I N -3.363 116.996 120.570 -0.352 0.000 3.603 130 I HA 0.264 4.434 4.170 0.000 0.000 0.297 130 I C -0.020 176.003 176.117 -0.158 0.000 1.269 130 I CA -0.159 61.016 61.300 -0.208 0.000 1.361 130 I CB -0.103 37.603 38.000 -0.490 0.000 1.063 130 I HN 0.008 nan 8.210 nan 0.000 0.448 131 L N 2.330 123.293 121.223 -0.435 0.000 2.361 131 L HA 0.368 4.708 4.340 0.000 0.000 0.278 131 L C -0.945 175.647 176.870 -0.464 0.000 1.113 131 L CA 0.062 54.646 54.840 -0.426 0.000 0.849 131 L CB 0.253 41.822 42.059 -0.816 0.000 1.155 131 L HN 0.042 nan 8.230 nan 0.000 0.452 132 F N 3.514 123.523 119.950 0.099 0.000 2.577 132 F HA 0.589 5.116 4.527 0.000 0.000 0.318 132 F C -0.373 175.695 175.800 0.447 0.000 1.065 132 F CA -0.774 57.371 58.000 0.241 0.000 0.929 132 F CB 2.009 41.168 39.000 0.266 0.000 1.237 132 F HN 0.159 nan 8.300 nan 0.000 0.468 133 L N 4.787 126.391 121.223 0.634 0.000 2.376 133 L HA 0.628 4.968 4.340 0.000 0.000 0.275 133 L C -2.659 174.451 176.870 0.401 0.000 0.987 133 L CA -2.239 52.884 54.840 0.472 0.000 0.828 133 L CB 1.839 44.181 42.059 0.473 0.000 1.249 133 L HN 0.194 nan 8.230 nan 0.000 0.409 134 P HA 0.389 nan 4.420 nan 0.000 0.286 134 P C -1.292 176.110 177.300 0.171 0.000 1.269 134 P CA -0.109 63.128 63.100 0.229 0.000 0.787 134 P CB 0.870 32.682 31.700 0.185 0.000 0.920 135 L N 4.701 126.021 121.223 0.163 0.000 2.370 135 L HA 0.553 4.893 4.340 0.000 0.000 0.266 135 L C -2.424 174.479 176.870 0.055 0.000 1.002 135 L CA -2.955 51.947 54.840 0.103 0.000 0.818 135 L CB 2.298 44.434 42.059 0.129 0.000 1.325 135 L HN 0.104 nan 8.230 nan 0.000 0.418 136 P HA 0.058 nan 4.420 nan 0.000 0.271 136 P C 0.620 177.907 177.300 -0.021 0.000 1.216 136 P CA -0.256 62.846 63.100 0.004 0.000 0.776 136 P CB 1.198 32.897 31.700 -0.003 0.000 0.881 137 V N 0.735 120.631 119.914 -0.030 0.000 2.591 137 V HA 0.018 4.138 4.120 0.000 0.000 0.249 137 V C 1.450 177.511 176.094 -0.054 0.000 1.053 137 V CA 2.638 64.903 62.300 -0.057 0.000 1.068 137 V CB -0.956 30.837 31.823 -0.051 0.000 0.689 137 V HN 0.827 nan 8.190 nan 0.000 0.462 138 S N 0.000 115.679 115.700 -0.036 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 138 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517